2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

C12H22N2O5 — CID 174901814

IUPAC2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCCCC(=O)NC(CO)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-4-5-9(16)13-8(6-15)11(17)14-10(7(2)3)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyIGSZQJHXTNXVPG-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.51
Rot. Bonds8

About 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 174901814) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID174901814
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCCCC(=O)NC(CO)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-4-5-9(16)13-8(6-15)11(17)14-10(7(2)3)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyIGSZQJHXTNXVPG-UHFFFAOYSA-N
XLogP-0.51
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 90136957
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18238609
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18297795
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18219282
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18483153
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18260869
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (CID 174901814) is 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is CCCC(=O)NC(CO)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IGSZQJHXTNXVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-5-9(16)13-8(6-15)11(17)14-10(7(2)3)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19).
What are the key properties of 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 174901814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).